Common Name: 27-O-trans-p-Coumaroylcylicodiscic acid
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C39H54O6/c1-24(2)27-15-20-38(34(43)44)21-22-39(23-45-32(42)14-9-25-7-10-26(40)11-8-25)28(33(27)38)12-13-30-36(5)18-17-31(41)35(3,4)29(36)16-19-37(30,39)6/h7-11,14,27-31,33,40-41H,1,12-13,15-23H2,2-6H3,(H,43,44)/b14-9+/t27-,28+,29-,30+,31-,33+,36-,37+,38-,39-/m0/s1
InChIKey: InChIKey=QVDWZHZEKAIMQB-RBCNFXOKSA-N
Formula: C39H54O6
Molecular Weight: 618.84393
Exact Mass: 618.392039
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Cortez, D.A.G., Young, M.C.M., Marston, A., Wolfender, J.L., Hostettmann, K. Phytochemistry (1998) 47, 1367-74
Species:
Notes: Family : Terpenoids, Type : Triterpenoids, Group : Lupanes; 13 C Spectrum from Naproc 13: José Luis López-Pérez, Roberto Therón, Esther del Olmo, David Díaz: NAPROC-13: a database for the dereplication of natural product mixtures in bioassay-guided protocols. Bioinformatics 23(23):3256-3257 (2007)
Position | PPM |
---|---|
1 (CH2) | 39.01 |
2 (CH2) | 24.18 |
3 (CH) | 78.88 |
4 (C) | 31.48 |
5 (CH) | 55.33 |
6 (CH2) | 18.2 |
7 (CH2) | 35.16 |
8 (C) | 41.51 |
9 (CH) | 51.7 |
10 (C) | 31.45 |
11 (CH2) | 20.93 |
12 (CH2) | 25.14 |
13 (CH) | 39.14 |
14 (C) | 45.45 |
15 (CH2) | 29.68 |
16 (CH2) | 32.54 |
17 (C) | 56.05 |
18 (CH) | 49.49 |
19 (CH) | 46.85 |
20 (C) | 150.05 |
21 (CH2) | 30.42 |
22 (CH2) | 36.71 |
23 (CH3) | 27.9 |
24 (CH3) | 15.43 |
25 (CH3) | 16.63 |
26 (CH3) | 16.55 |
27 (CH2) | 63.33 |
28 (C) | 181.06 |
29 (CH2) | 109.94 |
30 (CH3) | 19.5 |
27a (C) | 166.88 |
27b (CH) | 115.8 |
27c (CH) | 144.63 |
27d (C) | 127.04 |
27e (CH) | 115.14 |
27f (CH) | 130.01 |
27g (C) | 158.44 |
27h (CH) | 130.01 |
27i (CH) | 115.14 |